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2,6-Dibenzylidenecyclohexanone
CAS: 897-78-9 | C20H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
897-78-9
Molecular Formula:
C20H18O
Molecular Mass:
274.36 g/mol
Names and Synonyms:
2,6-Dibenzylidenecyclohexanone
Cyclohexanone, 2,6-bis(phenylmethylene)-
Cyclohexanone, 2,6-dibenzylidene-
2,6-Bis(phenylmethylene)cyclohexanone
2,6-Dibenzylidenecyclohexanone
2,6-Dibenzalcyclohexanone
NSC 2384
NSC 40618
2,6-Dibenzylidenecyclohexan-1-one
2,6-Bis(dibenzylidene)cyclohexanone
Identifiers:
SMILES:
O=C1C(=Cc2ccccc2)CCCC1=Cc1ccccc1
InChI:
InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2
Key Properties
Boiling Point
185-195 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
117.5 °C
CAS Common Chemistry
Density
1.18 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.36 g/mol | CAS Common Chemistry |
| 274.36299999999994 g/mol | RDKit | |
| 274.135765196 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.177 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 185-195 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC=2C=CC=CC2)CCCC1=CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CTKKGXDAWIAYSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5 °C | CAS Common Chemistry |
| Name | 2,6-Dibenzylidenecyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.9066000000000045 | RDKit |
| Molar Refractivity | 87.69600000000004 | RDKit |
